CID 475202

Chembl115332

Structural Information

Molecular Formula
C28H32ClF4N3O5
SMILES
CC1=C(C=C(C=C1O)F)C(=O)N[C@@H](CC2=CC(=CC=C2)C(F)(F)F)[C@@H](C(=O)N3C[C@H](C[C@H]3C(=O)NC(C)(C)C)Cl)O
InChI
InChI=1S/C28H32ClF4N3O5/c1-14-19(11-18(30)12-22(14)37)24(39)34-20(9-15-6-5-7-16(8-15)28(31,32)33)23(38)26(41)36-13-17(29)10-21(36)25(40)35-27(2,3)4/h5-8,11-12,17,20-21,23,37-38H,9-10,13H2,1-4H3,(H,34,39)(H,35,40)/t17-,20-,21-,23-/m0/s1
InChIKey
HIHHMCQGGADBDJ-GCBQAYLCSA-N
Compound name
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-3-[(5-fluoro-3-hydroxy-2-methylbenzoyl)amino]-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

601.19666 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.20394 234.3
[M+Na]+ 624.18588 237.0
[M-H]- 600.18938 235.1
[M+NH4]+ 619.23048 236.5
[M+K]+ 640.15982 232.4
[M+H-H2O]+ 584.19392 224.3
[M+HCOO]- 646.19486 236.1
[M+CH3COO]- 660.21051 259.8
[M+Na-2H]- 622.17133 225.7
[M]+ 601.19611 230.7
[M]- 601.19721 230.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.